azane;ethenyl anthracene-1-sulfonate

C16H15NO3S — CID 122612173

IUPACazane;ethenyl anthracene-1-sulfonate
SMILESC=COS(=O)(=O)c1cccc2cc3ccccc3cc12.N
InChIInChI=1S/C16H12O3S.H3N/c1-2-19-20(17,18)16-9-5-8-14-10-12-6-3-4-7-13(12)11-15(14)16;/h2-11H,1H2;1H3
InChIKeyCNKXQIRXYZUKKD-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.00
Rot. Bonds3

About azane;ethenyl anthracene-1-sulfonate

azane;ethenyl anthracene-1-sulfonate (PubChem CID 122612173) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is azane;ethenyl anthracene-1-sulfonate.

Molecular Properties

Compound Nameazane;ethenyl anthracene-1-sulfonate
PubChem CID122612173
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Nameazane;ethenyl anthracene-1-sulfonate
SMILESC=COS(=O)(=O)c1cccc2cc3ccccc3cc12.N
InChIInChI=1S/C16H12O3S.H3N/c1-2-19-20(17,18)16-9-5-8-14-10-12-6-3-4-7-13(12)11-15(14)16;/h2-11H,1H2;1H3
InChIKeyCNKXQIRXYZUKKD-UHFFFAOYSA-N
XLogP4.00
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;ethenyl anthracene-1-sulfonate?
The IUPAC name of azane;ethenyl anthracene-1-sulfonate (CID 122612173) is azane;ethenyl anthracene-1-sulfonate.
What is the SMILES notation for azane;ethenyl anthracene-1-sulfonate?
The canonical SMILES for azane;ethenyl anthracene-1-sulfonate is C=COS(=O)(=O)c1cccc2cc3ccccc3cc12.N.
What is the InChIKey of azane;ethenyl anthracene-1-sulfonate?
The InChIKey is CNKXQIRXYZUKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S.H3N/c1-2-19-20(17,18)16-9-5-8-14-10-12-6-3-4-7-13(12)11-15(14)16;/h2-11H,1H2;1H3.
What are the key properties of azane;ethenyl anthracene-1-sulfonate?
azane;ethenyl anthracene-1-sulfonate has a molecular weight of 301.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethenyl anthracene-1-sulfonate is sourced from PubChem (CID 122612173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).